USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -124:sc= -0.876 (180deg=-3.15!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.753 -0.128 -0.354 1.00 33.41 N ATOM 2 CA LYS A 1 1.927 0.242 -1.134 1.00 41.25 C ATOM 3 C LYS A 1 2.938 -0.900 -1.172 1.00 53.35 C ATOM 4 O LYS A 1 3.082 -1.646 -0.204 1.00 13.20 O ATOM 5 CB LYS A 1 2.580 1.496 -0.548 1.00 30.11 C ATOM 6 CG LYS A 1 1.952 2.792 -1.031 1.00 60.44 C ATOM 7 CD LYS A 1 0.528 2.945 -0.524 1.00 30.51 C ATOM 8 CE LYS A 1 -0.093 4.252 -0.991 1.00 4.44 C ATOM 9 NZ LYS A 1 0.209 5.373 -0.058 1.00 44.51 N ATOM 0 H1 LYS A 1 -0.101 -0.015 -0.937 1.00 33.41 H new ATOM 0 H2 LYS A 1 0.836 -1.119 -0.050 1.00 33.41 H new ATOM 0 H3 LYS A 1 0.685 0.486 0.483 1.00 33.41 H new ATOM 0 HA LYS A 1 1.603 0.451 -2.154 1.00 41.25 H new ATOM 0 HB2 LYS A 1 2.516 1.454 0.539 1.00 30.11 H new ATOM 0 HB3 LYS A 1 3.639 1.498 -0.805 1.00 30.11 H new ATOM 0 HG2 LYS A 1 2.552 3.636 -0.692 1.00 60.44 H new ATOM 0 HG3 LYS A 1 1.956 2.815 -2.121 1.00 60.44 H new ATOM 0 HD2 LYS A 1 -0.076 2.108 -0.875 1.00 30.51 H new ATOM 0 HD3 LYS A 1 0.523 2.907 0.565 1.00 30.51 H new ATOM 0 HE2 LYS A 1 0.280 4.497 -1.986 1.00 4.44 H new ATOM 0 HE3 LYS A 1 -1.173 4.131 -1.076 1.00 4.44 H new ATOM 0 HZ1 LYS A 1 -0.232 6.247 -0.411 1.00 44.51 H new ATOM 0 HZ2 LYS A 1 -0.169 5.151 0.885 1.00 44.51 H new ATOM 0 HZ3 LYS A 1 1.239 5.505 0.004 1.00 44.51 H new ATOM 23 N TRP A 2 3.635 -1.029 -2.295 1.00 44.31 N ATOM 24 CA TRP A 2 4.634 -2.079 -2.458 1.00 30.34 C ATOM 25 C TRP A 2 5.992 -1.488 -2.821 1.00 33.42 C ATOM 26 O TRP A 2 6.140 -0.271 -2.934 1.00 75.45 O ATOM 27 CB TRP A 2 4.191 -3.070 -3.535 1.00 74.40 C ATOM 28 CG TRP A 2 4.904 -2.887 -4.840 1.00 54.15 C ATOM 29 CD1 TRP A 2 4.747 -1.856 -5.722 1.00 53.12 C ATOM 30 CD2 TRP A 2 5.884 -3.760 -5.412 1.00 31.23 C ATOM 31 NE1 TRP A 2 5.570 -2.036 -6.807 1.00 45.42 N ATOM 32 CE2 TRP A 2 6.279 -3.196 -6.640 1.00 41.04 C ATOM 33 CE3 TRP A 2 6.468 -4.963 -5.004 1.00 11.50 C ATOM 34 CZ2 TRP A 2 7.230 -3.795 -7.463 1.00 14.13 C ATOM 35 CZ3 TRP A 2 7.411 -5.556 -5.821 1.00 51.24 C ATOM 36 CH2 TRP A 2 7.785 -4.972 -7.039 1.00 11.41 C ATOM 0 H TRP A 2 3.527 -0.420 -3.106 1.00 44.31 H new ATOM 0 HA TRP A 2 4.730 -2.605 -1.508 1.00 30.34 H new ATOM 0 HB2 TRP A 2 4.360 -4.085 -3.176 1.00 74.40 H new ATOM 0 HB3 TRP A 2 3.118 -2.964 -3.697 1.00 74.40 H new ATOM 0 HD1 TRP A 2 4.075 -1.022 -5.586 1.00 53.12 H new ATOM 0 HE1 TRP A 2 5.642 -1.408 -7.607 1.00 45.42 H new ATOM 0 HE3 TRP A 2 6.187 -5.420 -4.067 1.00 11.50 H new ATOM 0 HZ2 TRP A 2 7.519 -3.347 -8.402 1.00 14.13 H new ATOM 0 HZ3 TRP A 2 7.868 -6.486 -5.516 1.00 51.24 H new ATOM 0 HH2 TRP A 2 8.526 -5.460 -7.655 1.00 11.41 H new ATOM 47 N PHE A 3 6.981 -2.357 -3.002 1.00 50.01 N ATOM 48 CA PHE A 3 8.328 -1.920 -3.352 1.00 15.01 C ATOM 49 C PHE A 3 8.307 -1.036 -4.595 1.00 55.42 C ATOM 50 O PHE A 3 7.247 -0.770 -5.163 1.00 60.13 O ATOM 51 CB PHE A 3 9.234 -3.130 -3.588 1.00 50.20 C ATOM 52 CG PHE A 3 10.269 -3.322 -2.517 1.00 11.44 C ATOM 53 CD1 PHE A 3 11.164 -2.309 -2.210 1.00 60.43 C ATOM 54 CD2 PHE A 3 10.347 -4.515 -1.816 1.00 50.40 C ATOM 55 CE1 PHE A 3 12.117 -2.483 -1.225 1.00 4.55 C ATOM 56 CE2 PHE A 3 11.298 -4.693 -0.829 1.00 72.31 C ATOM 57 CZ PHE A 3 12.185 -3.677 -0.534 1.00 11.52 C ATOM 0 H PHE A 3 6.875 -3.368 -2.912 1.00 50.01 H new ATOM 0 HA PHE A 3 8.722 -1.337 -2.520 1.00 15.01 H new ATOM 0 HB2 PHE A 3 8.619 -4.027 -3.652 1.00 50.20 H new ATOM 0 HB3 PHE A 3 9.735 -3.017 -4.550 1.00 50.20 H new ATOM 0 HD1 PHE A 3 11.116 -1.373 -2.747 1.00 60.43 H new ATOM 0 HD2 PHE A 3 9.657 -5.314 -2.043 1.00 50.40 H new ATOM 0 HE1 PHE A 3 12.808 -1.686 -0.995 1.00 4.55 H new ATOM 0 HE2 PHE A 3 11.347 -5.627 -0.289 1.00 72.31 H new ATOM 0 HZ PHE A 3 12.930 -3.816 0.235 1.00 11.52 H new ATOM 67 N ARG A 4 9.484 -0.582 -5.012 1.00 24.44 N ATOM 68 CA ARG A 4 9.602 0.273 -6.186 1.00 10.50 C ATOM 69 C ARG A 4 8.961 -0.384 -7.404 1.00 71.35 C ATOM 70 O ARG A 4 9.261 -1.532 -7.733 1.00 61.14 O ATOM 71 CB ARG A 4 11.073 0.581 -6.474 1.00 14.31 C ATOM 72 CG ARG A 4 11.648 1.679 -5.595 1.00 4.33 C ATOM 73 CD ARG A 4 12.993 2.162 -6.115 1.00 42.03 C ATOM 74 NE ARG A 4 13.558 3.217 -5.277 1.00 71.54 N ATOM 75 CZ ARG A 4 14.074 3.001 -4.072 1.00 74.34 C ATOM 76 NH1 ARG A 4 14.096 1.775 -3.567 1.00 41.11 N ATOM 77 NH2 ARG A 4 14.569 4.012 -3.370 1.00 52.05 N ATOM 0 H ARG A 4 10.370 -0.793 -4.553 1.00 24.44 H new ATOM 0 HA ARG A 4 9.077 1.205 -5.979 1.00 10.50 H new ATOM 0 HB2 ARG A 4 11.659 -0.327 -6.336 1.00 14.31 H new ATOM 0 HB3 ARG A 4 11.177 0.872 -7.519 1.00 14.31 H new ATOM 0 HG2 ARG A 4 10.951 2.516 -5.554 1.00 4.33 H new ATOM 0 HG3 ARG A 4 11.762 1.309 -4.576 1.00 4.33 H new ATOM 0 HD2 ARG A 4 13.687 1.323 -6.158 1.00 42.03 H new ATOM 0 HD3 ARG A 4 12.876 2.532 -7.134 1.00 42.03 H new ATOM 0 HE ARG A 4 13.556 4.171 -5.637 1.00 71.54 H new ATOM 0 HH11 ARG A 4 13.716 0.995 -4.104 1.00 41.11 H new ATOM 0 HH12 ARG A 4 14.493 1.612 -2.642 1.00 41.11 H new ATOM 0 HH21 ARG A 4 14.554 4.956 -3.755 1.00 52.05 H new ATOM 0 HH22 ARG A 4 14.965 3.845 -2.445 1.00 52.05 H new ATOM 91 N VAL A 5 8.076 0.351 -8.070 1.00 72.34 N ATOM 92 CA VAL A 5 7.393 -0.160 -9.253 1.00 34.54 C ATOM 93 C VAL A 5 8.368 -0.365 -10.406 1.00 25.53 C ATOM 94 O VAL A 5 9.272 0.443 -10.619 1.00 63.10 O ATOM 95 CB VAL A 5 6.270 0.791 -9.707 1.00 41.14 C ATOM 96 CG1 VAL A 5 5.288 1.039 -8.573 1.00 13.11 C ATOM 97 CG2 VAL A 5 6.855 2.101 -10.213 1.00 40.11 C ATOM 0 H VAL A 5 7.815 1.302 -7.811 1.00 72.34 H new ATOM 0 HA VAL A 5 6.957 -1.120 -8.976 1.00 34.54 H new ATOM 0 HB VAL A 5 5.728 0.320 -10.527 1.00 41.14 H new ATOM 0 HG11 VAL A 5 4.502 1.713 -8.913 1.00 13.11 H new ATOM 0 HG12 VAL A 5 4.845 0.093 -8.262 1.00 13.11 H new ATOM 0 HG13 VAL A 5 5.812 1.489 -7.730 1.00 13.11 H new ATOM 0 HG21 VAL A 5 6.048 2.762 -10.530 1.00 40.11 H new ATOM 0 HG22 VAL A 5 7.422 2.579 -9.414 1.00 40.11 H new ATOM 0 HG23 VAL A 5 7.514 1.903 -11.058 1.00 40.11 H new ATOM 107 N TYR A 6 8.180 -1.451 -11.147 1.00 74.31 N ATOM 108 CA TYR A 6 9.045 -1.764 -12.278 1.00 74.35 C ATOM 109 C TYR A 6 8.244 -1.825 -13.576 1.00 1.12 C ATOM 110 O TYR A 6 7.031 -2.032 -13.560 1.00 73.44 O ATOM 111 CB TYR A 6 9.762 -3.095 -12.046 1.00 70.01 C ATOM 112 CG TYR A 6 11.048 -3.234 -12.829 1.00 23.24 C ATOM 113 CD1 TYR A 6 12.222 -2.635 -12.387 1.00 75.12 C ATOM 114 CD2 TYR A 6 11.090 -3.966 -14.009 1.00 43.01 C ATOM 115 CE1 TYR A 6 13.399 -2.759 -13.099 1.00 74.14 C ATOM 116 CE2 TYR A 6 12.263 -4.097 -14.727 1.00 44.41 C ATOM 117 CZ TYR A 6 13.415 -3.491 -14.268 1.00 54.15 C ATOM 118 OH TYR A 6 14.585 -3.618 -14.980 1.00 45.01 O ATOM 0 H TYR A 6 7.436 -2.130 -10.985 1.00 74.31 H new ATOM 0 HA TYR A 6 9.786 -0.970 -12.366 1.00 74.35 H new ATOM 0 HB2 TYR A 6 9.980 -3.200 -10.983 1.00 70.01 H new ATOM 0 HB3 TYR A 6 9.092 -3.911 -12.316 1.00 70.01 H new ATOM 0 HD1 TYR A 6 12.214 -2.063 -11.471 1.00 75.12 H new ATOM 0 HD2 TYR A 6 10.190 -4.441 -14.371 1.00 43.01 H new ATOM 0 HE1 TYR A 6 14.302 -2.285 -12.742 1.00 74.14 H new ATOM 0 HE2 TYR A 6 12.278 -4.670 -15.642 1.00 44.41 H new ATOM 0 HH TYR A 6 14.425 -4.165 -15.777 1.00 45.01 H new ATOM 128 N ARG A 7 8.933 -1.643 -14.698 1.00 1.25 N ATOM 129 CA ARG A 7 8.288 -1.676 -16.004 1.00 72.05 C ATOM 130 C ARG A 7 7.837 -3.092 -16.352 1.00 41.34 C ATOM 131 O ARG A 7 8.659 -3.972 -16.602 1.00 23.21 O ATOM 132 CB ARG A 7 9.241 -1.154 -17.081 1.00 0.30 C ATOM 133 CG ARG A 7 9.445 0.352 -17.035 1.00 60.23 C ATOM 134 CD ARG A 7 10.394 0.752 -15.917 1.00 24.32 C ATOM 135 NE ARG A 7 10.858 2.129 -16.058 1.00 54.54 N ATOM 136 CZ ARG A 7 11.715 2.524 -16.993 1.00 55.34 C ATOM 137 NH1 ARG A 7 12.199 1.651 -17.865 1.00 73.51 N ATOM 138 NH2 ARG A 7 12.088 3.796 -17.058 1.00 64.20 N ATOM 0 H ARG A 7 9.938 -1.471 -14.728 1.00 1.25 H new ATOM 0 HA ARG A 7 7.409 -1.033 -15.963 1.00 72.05 H new ATOM 0 HB2 ARG A 7 10.207 -1.647 -16.969 1.00 0.30 H new ATOM 0 HB3 ARG A 7 8.854 -1.430 -18.062 1.00 0.30 H new ATOM 0 HG2 ARG A 7 9.841 0.696 -17.990 1.00 60.23 H new ATOM 0 HG3 ARG A 7 8.484 0.846 -16.892 1.00 60.23 H new ATOM 0 HD2 ARG A 7 9.892 0.635 -14.957 1.00 24.32 H new ATOM 0 HD3 ARG A 7 11.252 0.079 -15.912 1.00 24.32 H new ATOM 0 HE ARG A 7 10.505 2.826 -15.403 1.00 54.54 H new ATOM 0 HH11 ARG A 7 11.914 0.673 -17.819 1.00 73.51 H new ATOM 0 HH12 ARG A 7 12.857 1.957 -18.582 1.00 73.51 H new ATOM 0 HH21 ARG A 7 11.717 4.471 -16.390 1.00 64.20 H new ATOM 0 HH22 ARG A 7 12.746 4.098 -17.776 1.00 64.20 H new ATOM 152 N GLY A 8 6.524 -3.303 -16.366 1.00 44.15 N ATOM 153 CA GLY A 8 5.987 -4.613 -16.684 1.00 62.11 C ATOM 154 C GLY A 8 4.803 -4.981 -15.812 1.00 24.31 C ATOM 155 O GLY A 8 3.969 -5.800 -16.200 1.00 2.21 O ATOM 0 H GLY A 8 5.823 -2.590 -16.163 1.00 44.15 H new ATOM 0 HA2 GLY A 8 5.684 -4.634 -17.731 1.00 62.11 H new ATOM 0 HA3 GLY A 8 6.770 -5.362 -16.564 1.00 62.11 H new ATOM 159 N ILE A 9 4.730 -4.378 -14.631 1.00 4.44 N ATOM 160 CA ILE A 9 3.640 -4.647 -13.701 1.00 63.54 C ATOM 161 C ILE A 9 3.049 -3.352 -13.157 1.00 14.21 C ATOM 162 O ILE A 9 3.770 -2.494 -12.647 1.00 13.10 O ATOM 163 CB ILE A 9 4.109 -5.520 -12.522 1.00 31.10 C ATOM 164 CG1 ILE A 9 2.940 -5.809 -11.577 1.00 65.55 C ATOM 165 CG2 ILE A 9 5.244 -4.836 -11.775 1.00 50.20 C ATOM 166 CD1 ILE A 9 1.827 -6.606 -12.221 1.00 14.35 C ATOM 0 H ILE A 9 5.413 -3.699 -14.295 1.00 4.44 H new ATOM 0 HA ILE A 9 2.874 -5.186 -14.259 1.00 63.54 H new ATOM 0 HB ILE A 9 4.478 -6.468 -12.915 1.00 31.10 H new ATOM 0 HG12 ILE A 9 3.311 -6.354 -10.709 1.00 65.55 H new ATOM 0 HG13 ILE A 9 2.536 -4.865 -11.212 1.00 65.55 H new ATOM 0 HG21 ILE A 9 5.564 -5.465 -10.945 1.00 50.20 H new ATOM 0 HG22 ILE A 9 6.082 -4.676 -12.454 1.00 50.20 H new ATOM 0 HG23 ILE A 9 4.900 -3.876 -11.391 1.00 50.20 H new ATOM 0 HD11 ILE A 9 1.032 -6.774 -11.494 1.00 14.35 H new ATOM 0 HD12 ILE A 9 1.429 -6.053 -13.072 1.00 14.35 H new ATOM 0 HD13 ILE A 9 2.216 -7.566 -12.561 1.00 14.35 H new ATOM 178 N TYR A 10 1.732 -3.217 -13.267 1.00 33.40 N ATOM 179 CA TYR A 10 1.042 -2.026 -12.786 1.00 42.12 C ATOM 180 C TYR A 10 0.936 -2.035 -11.264 1.00 44.43 C ATOM 181 O TYR A 10 0.198 -2.832 -10.687 1.00 33.32 O ATOM 182 CB TYR A 10 -0.354 -1.934 -13.405 1.00 65.21 C ATOM 183 CG TYR A 10 -0.364 -1.321 -14.787 1.00 50.11 C ATOM 184 CD1 TYR A 10 -0.453 0.055 -14.958 1.00 34.04 C ATOM 185 CD2 TYR A 10 -0.283 -2.118 -15.923 1.00 15.24 C ATOM 186 CE1 TYR A 10 -0.464 0.619 -16.218 1.00 51.34 C ATOM 187 CE2 TYR A 10 -0.292 -1.562 -17.187 1.00 70.14 C ATOM 188 CZ TYR A 10 -0.383 -0.193 -17.330 1.00 60.21 C ATOM 189 OH TYR A 10 -0.392 0.365 -18.588 1.00 1.23 O ATOM 0 H TYR A 10 1.121 -3.918 -13.685 1.00 33.40 H new ATOM 0 HA TYR A 10 1.623 -1.154 -13.087 1.00 42.12 H new ATOM 0 HB2 TYR A 10 -0.786 -2.933 -13.457 1.00 65.21 H new ATOM 0 HB3 TYR A 10 -0.995 -1.343 -12.750 1.00 65.21 H new ATOM 0 HD1 TYR A 10 -0.515 0.695 -14.090 1.00 34.04 H new ATOM 0 HD2 TYR A 10 -0.212 -3.190 -15.815 1.00 15.24 H new ATOM 0 HE1 TYR A 10 -0.536 1.691 -16.332 1.00 51.34 H new ATOM 0 HE2 TYR A 10 -0.228 -2.196 -18.059 1.00 70.14 H new ATOM 0 HH TYR A 10 -0.327 -0.344 -19.261 1.00 1.23 H new ATOM 199 N ARG A 11 1.680 -1.141 -10.621 1.00 1.41 N ATOM 200 CA ARG A 11 1.671 -1.044 -9.166 1.00 64.42 C ATOM 201 C ARG A 11 2.033 0.367 -8.712 1.00 73.15 C ATOM 202 O ARG A 11 2.294 1.246 -9.534 1.00 20.10 O ATOM 203 CB ARG A 11 2.650 -2.052 -8.561 1.00 64.44 C ATOM 204 CG ARG A 11 2.112 -3.473 -8.517 1.00 61.13 C ATOM 205 CD ARG A 11 3.006 -4.382 -7.688 1.00 14.14 C ATOM 206 NE ARG A 11 2.265 -5.501 -7.112 1.00 74.25 N ATOM 207 CZ ARG A 11 1.360 -5.366 -6.149 1.00 71.32 C ATOM 208 NH1 ARG A 11 1.086 -4.166 -5.656 1.00 74.42 N ATOM 209 NH2 ARG A 11 0.727 -6.433 -5.677 1.00 41.14 N ATOM 0 H ARG A 11 2.297 -0.474 -11.084 1.00 1.41 H new ATOM 0 HA ARG A 11 0.663 -1.271 -8.818 1.00 64.42 H new ATOM 0 HB2 ARG A 11 3.574 -2.040 -9.139 1.00 64.44 H new ATOM 0 HB3 ARG A 11 2.903 -1.737 -7.549 1.00 64.44 H new ATOM 0 HG2 ARG A 11 1.106 -3.469 -8.098 1.00 61.13 H new ATOM 0 HG3 ARG A 11 2.033 -3.865 -9.531 1.00 61.13 H new ATOM 0 HD2 ARG A 11 3.813 -4.765 -8.313 1.00 14.14 H new ATOM 0 HD3 ARG A 11 3.469 -3.804 -6.888 1.00 14.14 H new ATOM 0 HE ARG A 11 2.453 -6.438 -7.469 1.00 74.25 H new ATOM 0 HH11 ARG A 11 1.571 -3.344 -6.016 1.00 74.42 H new ATOM 0 HH12 ARG A 11 0.391 -4.065 -4.917 1.00 74.42 H new ATOM 0 HH21 ARG A 11 0.935 -7.358 -6.054 1.00 41.14 H new ATOM 0 HH22 ARG A 11 0.032 -6.328 -4.938 1.00 41.14 H new ATOM 223 N ARG A 12 2.045 0.576 -7.400 1.00 53.11 N ATOM 224 CA ARG A 12 2.372 1.881 -6.837 1.00 60.43 C ATOM 225 C ARG A 12 3.255 1.734 -5.602 1.00 21.43 C ATOM 226 O ARG A 12 2.961 0.941 -4.707 1.00 14.02 O ATOM 227 CB ARG A 12 1.094 2.639 -6.476 1.00 54.34 C ATOM 228 CG ARG A 12 1.346 4.041 -5.946 1.00 44.34 C ATOM 229 CD ARG A 12 0.044 4.789 -5.704 1.00 63.44 C ATOM 230 NE ARG A 12 0.237 6.236 -5.696 1.00 44.24 N ATOM 231 CZ ARG A 12 0.486 6.950 -6.788 1.00 44.44 C ATOM 232 NH1 ARG A 12 0.572 6.354 -7.970 1.00 34.05 N ATOM 233 NH2 ARG A 12 0.650 8.264 -6.700 1.00 42.23 N ATOM 0 H ARG A 12 1.832 -0.141 -6.707 1.00 53.11 H new ATOM 0 HA ARG A 12 2.921 2.446 -7.590 1.00 60.43 H new ATOM 0 HB2 ARG A 12 0.458 2.702 -7.359 1.00 54.34 H new ATOM 0 HB3 ARG A 12 0.544 2.070 -5.727 1.00 54.34 H new ATOM 0 HG2 ARG A 12 1.912 3.983 -5.016 1.00 44.34 H new ATOM 0 HG3 ARG A 12 1.958 4.595 -6.657 1.00 44.34 H new ATOM 0 HD2 ARG A 12 -0.676 4.524 -6.478 1.00 63.44 H new ATOM 0 HD3 ARG A 12 -0.383 4.475 -4.751 1.00 63.44 H new ATOM 0 HE ARG A 12 0.177 6.725 -4.803 1.00 44.24 H new ATOM 0 HH11 ARG A 12 0.447 5.344 -8.042 1.00 34.05 H new ATOM 0 HH12 ARG A 12 0.763 6.905 -8.806 1.00 34.05 H new ATOM 0 HH21 ARG A 12 0.585 8.726 -5.793 1.00 42.23 H new ATOM 0 HH22 ARG A 12 0.841 8.811 -7.539 1.00 42.23 H new